[gmx-users] FW: Re: Re: liquid-solid/liquid-air interface simulations

pbuscemi pbuscemi at q.com
Tue Oct 16 18:27:02 CEST 2018

Dear gmx users,

I ran across this 2016 response  mentioning titania.

I am familiar with Gromacs using it to model protein adsorption onto
polymers.   Now I need to look at a film drying on TiO2.

What I have done to date for the air liquid is to create a  tall box and use
editconf to layer ,say  an acrylate in alcohol , in the bottom region near a
polymer surface and N2 ( as air )  in the top of the box.  Results "look "
reasonable in that the organic generally adsorbs and  the alcohol and N2
mix.  But this does not approach evaporation,  ( alcohol dissipates,  N2
hangs around )  Do I need to make a very larger box ??

For polymer surfaces I modify the n2t file to add any atom types not
included in oplsaa or 45a7  ff and then follow with x2top .  But I've not
gotten very far with this method with oxides.  This is where I could use a
few pointers.

Any hints some bullet points on creating an oxide surface  and perhaps
faults to avoid in mimicking an air liquid interface would be appreciated,


Paul Buscemi, Ph.D.

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